7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile

C28H24F2N4O3 — CID 71549898

IUPAC7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3cc(F)c(CN4CCC5(CC4=O)CN(C4CC4)C(=O)CO5)c(F)c3)ccc2c1
InChIInChI=1S/C28H24F2N4O3/c29-23-8-20(18-1-2-19-7-17(12-31)13-32-25(19)10-18)9-24(30)22(23)14-33-6-5-28(11-26(33)35)16-34(21-3-4-21)27(36)15-37-28/h1-2,7-10,13,21H,3-6,11,14-16H2
InChIKeyBXUJCAUTIJKSSG-UHFFFAOYSA-N
MW502.52 g/mol
LogP3.93
Rot. Bonds4

About 7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile

7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile (PubChem CID 71549898) has the molecular formula C28H24F2N4O3 and a molecular weight of 502.52 g/mol. Its IUPAC name is 7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile
PubChem CID71549898
Molecular FormulaC28H24F2N4O3
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC Name7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3cc(F)c(CN4CCC5(CC4=O)CN(C4CC4)C(=O)CO5)c(F)c3)ccc2c1
InChIInChI=1S/C28H24F2N4O3/c29-23-8-20(18-1-2-19-7-17(12-31)13-32-25(19)10-18)9-24(30)22(23)14-33-6-5-28(11-26(33)35)16-34(21-3-4-21)27(36)15-37-28/h1-2,7-10,13,21H,3-6,11,14-16H2
InChIKeyBXUJCAUTIJKSSG-UHFFFAOYSA-N
XLogP3.93
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile with MolForge

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Related Compounds

6-Fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002537
N-[2-(4-fluorophenyl)-1-[1-(quinolin-7-ylmethyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 56854929
4-Cyclopropyl-9-(2-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69083029
4-Cyclopropyl-9-(3,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69083323
4-Cyclopropyl-9-((4-(8-fluoroquinolin-7-yl)phenyl)sulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69084981
4-Cyclopropyl-9-((4-(3-fluoroquinolin-7-yl)phenyl)sulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69085061
4-Cyclopropyl-9-(2,5-difluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69085114
4-Cyclopropyl-9-(3-fluoro-4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69086223
2-(4-Cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(2-fluoro-4-(quinolin-7-yl)phenyl)acetamide
CID 71270721
2-(4-Ethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(2-fluoro-4-(3-methylquinolin-7-yl)phenyl)acetamide
CID 71270749
(+)-2-(4-Cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(2-fluoro-4-(quinolin-5-yl)phenyl)acetamide
CID 71270757
(+)-4-Cyclopropyl-9-(1-(2,6-difluoro-4-(quinolin-7-yl)phenyl)-2-hydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 71270758

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile?
The IUPAC name of 7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile (CID 71549898) is 7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile?
The canonical SMILES for 7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3cc(F)c(CN4CCC5(CC4=O)CN(C4CC4)C(=O)CO5)c(F)c3)ccc2c1.
What is the InChIKey of 7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile?
The InChIKey is BXUJCAUTIJKSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O3/c29-23-8-20(18-1-2-19-7-17(12-31)13-32-25(19)10-18)9-24(30)22(23)14-33-6-5-28(11-26(33)35)16-34(21-3-4-21)27(36)15-37-28/h1-2,7-10,13,21H,3-6,11,14-16H2.
What are the key properties of 7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile?
7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile has a molecular weight of 502.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-cyclopropyl-3,10-dioxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-3,5-difluorophenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 71549898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).